67972140
  -OEChem-04262414483D

 45 47  0     1  0  0  0  0  0999 V2000
    3.8303    3.1236   -0.7399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -0.0205    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    2.0951   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.4263   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    1.9895   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.6238   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.3356    0.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5807   -0.5449    0.8297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7097   -0.9636   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    0.3487    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.3172   -0.7179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2236   -2.3996   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.6166   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.5290    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    1.5216   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445    1.2839    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -1.5596    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -0.7072    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.5938   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -1.0838    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    1.5182   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -0.1595    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    1.1416    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.7723    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -1.1119   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.9115   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.3315   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.9312    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.2528    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -0.7287   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -2.6863   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -3.0729   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -3.2995   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -3.1388   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    0.7248   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    2.0323    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -1.0613    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -2.2459    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -2.1628    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569    2.8106   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -2.5373    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    0.9305   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -2.0941    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -0.4527    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.8512    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67972140

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
93
40
68
102
106
36
19
1
82
77
62
107
86
111
58
96
88
73
81
2
92
98
34
76
25
72
64
74
108
91
57
39
41
113
9
24
11
61
85
100
97
63
109
23
78
83
66
89
51
105
7
90
75
21
59
49
14
31
104
20
17
22
87
71
12
8
80
67
53
65
38
18
110
44
60
43
13
101
10
103
47
48
42
37
112
6
32
69
35
84
27
52
95
94
99
56
50
79
54
28
33
5
70
30
46
26
55
29
45
16
15
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
11 0.43
14 0.57
15 0.57
16 0.3
18 0.1
19 -0.15
2 -0.57
20 -0.15
21 0.18
22 -0.15
23 -0.15
3 -0.57
4 -0.66
40 0.37
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.73
6 -0.87
7 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 cation
1 6 donor
6 18 19 20 21 22 23 rings
6 4 9 11 12 13 14 rings
6 5 7 8 10 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
040D2C2C00000003

> <PUBCHEM_MMFF94_ENERGY>
65.2518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 17894916208694734096
11370993 144 17749387031596868322
11796584 16 10879985831390602189
12363563 72 11963395124041009322
12403259 118 18409443695830334240
12403814 3 18410852191932447135
12422481 6 18261114036799408533
12633257 1 16588311600471777196
12788726 201 17770210875726483846
12892183 10 17894630336025108970
12978246 48 18412826880514931408
13583140 156 17749655308233932566
14026960 21 18409736153006733260
14251764 38 18336271154121493656
14341114 176 17967819318974994168
14341114 328 17603878813791148212
14950920 106 17531239608520047000
15183329 4 10880001233280040435
15188451 53 16226055534844381203
15342168 16 18060146405676076125
17980427 23 18260272958376255373
1813 80 13912614813840687066
18222031 100 13334743448247862579
193927 3 11747216818973504664
20261772 1 18411980278188666052
204376 136 18060137613667453423
20645477 56 18201717371047739534
20715895 44 18196086642889869665
21033648 29 17986652819403657880
21033650 10 15266522676465755018
21120745 212 17551798448587733903
21756936 100 18190184675610284438
21864079 5 18338234972583577300
23227448 37 18341050812697162766
23557571 272 18116454565003383391
23559900 14 17898311415061364799
339767 52 9222959123716956212
3472631 163 17703788175996630024
350125 39 17916579985661638659
351380 3 12179848298857657416
474 4 18412825763764775450
4921388 177 14620502467481597069
5104073 3 18186525422760090744
57527293 21 18266198260618919259
7970288 3 12324248264687866752

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
11.29
2.75
1.47
4.29
0.52
0.03
5.98
4.02
0.49
-1.3
-0.92
-0.61
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.478

> <PUBCHEM_SHAPE_VOLUME>
251.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$